種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 10.04 | O=C(O)C1=NC=C(C(=O)O)C(SC1)c2nc3sc4c(n3c2)CCC4 |
SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)C1=NC=C([C@@H](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O |
SMILES | CACTVS | 3.341 | OC(=O)C1=NC=C([CH](SC1)c2cn3c(sc4CCCc34)n2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1c(nc2n1c3c(s2)CCC3)[C@H]4C(=CN=C(CS4)C(=O)O)C(=O)O |
SMILES | OpenEye OEToolkits | 1.5.0 | c1c(nc2n1c3c(s2)CCC3)C4C(=CN=C(CS4)C(=O)O)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C15H13N3O4S2/c19-13(20)7-4-16-9(14(21)22)6-23-12(7)8-5-18-10-2-1-3-11(10)24-15(18)17-8/h4-5,12H,1-3,6H2,(H,19,20)(H,21,22)/t12-/m1/s1 |
InChIKey | InChI | 1.03 | CHNMLWCTGYMVFH-GFCCVEGCSA-N |